MMsINC Database Search


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MMsINC code: MMs00618345

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccccc2CO)cc1

InChI:

InChI=1/C16H16ClNO3/c1-11-8-13(17)6-7-15(11)21-10-16(20)18-14-5-3-2-4-12(14)9-19/h2-8,19H,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2221 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.09747	SlogP: 3.42462	Reactive groups: 0

Topological Properties
Globularity: 0.0188076	Sterimol/B1: 2.56817	Sterimol/B2: 2.62393	Sterimol/B3: 3.2995
Sterimol/B4: 6.80825	Sterimol/L: 17.0914

Surface and Volume Properties
Accessible surface: 554.248	Positive charged surface: 308.937	Negative charged surface: 245.311	Volume: 282.25
Hydrophobic surface: 461.617	Hydrophilic surface: 92.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.